butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate

C17H22N2O2S — CID 78823435

IUPACbutyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C17H22N2O2S/c1-2-3-11-21-16(20)12-19-10-6-8-14(19)17-18-13-7-4-5-9-15(13)22-17/h4-5,7,9,14H,2-3,6,8,10-12H2,1H3
InChIKeyVOZIGJQFTRILLV-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.78
Rot. Bonds6

About butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate

butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate (PubChem CID 78823435) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
PubChem CID78823435
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namebutyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C17H22N2O2S/c1-2-3-11-21-16(20)12-19-10-6-8-14(19)17-18-13-7-4-5-9-15(13)22-17/h4-5,7,9,14H,2-3,6,8,10-12H2,1H3
InChIKeyVOZIGJQFTRILLV-UHFFFAOYSA-N
XLogP3.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(butylcarbamoyl)acetamide
CID 9136079
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 78788035
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate
CID 124887014
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate?
The IUPAC name of butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate (CID 78823435) is butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate?
The canonical SMILES for butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate is CCCCOC(=O)CN1CCCC1c1nc2ccccc2s1.
What is the InChIKey of butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate?
The InChIKey is VOZIGJQFTRILLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-11-21-16(20)12-19-10-6-8-14(19)17-18-13-7-4-5-9-15(13)22-17/h4-5,7,9,14H,2-3,6,8,10-12H2,1H3.
What are the key properties of butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate?
butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate has a molecular weight of 318.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 78823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).